55 |
|
class Molecule { |
56 |
|
public: |
57 |
|
|
58 |
< |
Molecule(); |
58 |
> |
Molecule(int stampId, int globalIndex); |
59 |
|
virtual ~Molecule(); |
60 |
|
|
61 |
|
/** |
142 |
|
unsigned int getNConstraints() { |
143 |
|
return constraints_.size(); |
144 |
|
} |
145 |
< |
|
145 |
> |
|
146 |
> |
Atom* getAtomAt(unsigned int i) { |
147 |
> |
assert(i < atoms_.size()); |
148 |
> |
return atoms_[i]; |
149 |
> |
} |
150 |
|
/** |
151 |
|
* Returns the first atom in this molecule and initialize the iterator. |
152 |
|
* @return the first atom, return NULL if there is not cut off group in this molecule |
254 |
|
std::vector<StuntDouble*> integrableObjects_; |
255 |
|
std::vector<CutoffGroup*> cutoffGroups_; |
256 |
|
std::vector<Constraint*> constraints_; |
257 |
+ |
|
258 |
+ |
int stampID; |
259 |
|
}; |
260 |
|
|
261 |
|
} //namespace oopse |